Information card for entry 2221829

Structure parameters

• Chemical name: 2-[3-Acetyl-5-(2-chloro-3-pyridyl)-2-methyl-2,3-dihydro-1,3,4-oxadiazol- 2-yl]-4-fluorophenyl acetate
• Formula: C18 H15 Cl F N3 O4
• Calculated formula: C18 H15 Cl F N3 O4
• SMILES: CC(=O)Oc1ccc(cc1C1(C)N(C(=O)C)N=C(c2cccnc2Cl)O1)F
• Title of publication: 2-[3-Acetyl-5-(2-chloro-3-pyridyl)-2-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl]-4-fluorophenyl acetate
• Authors of publication: Qin, Quan; Xu, Li Juan; Pan, Li Fang; Chen, Shui Qing; Song, Qing Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1181
• a: 10.12 ± 0.002 Å
• b: 13.9 ± 0.003 Å
• c: 13.32 ± 0.003 Å
• α: 90°
• β: 102.14 ± 0.03°
• γ: 90°
• Cell volume: 1831.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes